Isooctane - for spectroscopy , CAS No.540-84-1

CAS: 540-84-1 Cat. No.: I103242 Summenformel: C₈H₁₈ Molekulargewicht: 114.23 Beilstein Registry Number: 1696876 EG-Nummer: 208-759-1

QUALITÄT & REINHEIT for Spectroscopy

Synonyms

2,4,4-Trimethylpentane | 2,2,4-Trimethylpentane, HPLC Grade | W-109087 | NSC 39117 | 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC) | DTXCID104370 | NCGC00258679-01 | CHEBI:62805 | Pentane, 2,2,4-trimethyl- | 2,2,4-Trimethylpentane, ACS r

Storage

Room temperature

Shipped In

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Übersicht

A hydrocarbon isomer of octane.

Spezifikationen

Synonyme

2,4,4-Trimethylpentane | 2,2,4-Trimethylpentane, HPLC Grade | W-109087 | NSC 39117 | 2,2,4-Trimethylpentane, puriss. p.a., ACS reagent, >=99.5% (GC) | DTXCID104370 | NCGC00258679-01 | CHEBI:62805 | Pentane, 2,2,4-trimethyl- | 2,2,4-Trimethylpentane, ACS r

Spezifikationen & Reinheit

for spectroscopy

Biochemische und physiologische Mechanismen

Isooctane is an isomer of octane and the standard for the 100 point in octane rating. The compound has also been used to screen for genes that make S. cerivisiae isooctane tolerant and to study their behavior.

Storage

Room temperature

Verschickt in

FedEx DG Service

Note

für die Spektroskopie

Namen und Kennungen

Pubchem Sid

508813514

Kanonisches Lächeln

CC(C)CC(C)(C)C

IUPAC Name

2,2,4-trimethylpentane

InChIKey

NHTMVDHEPJAVLT-UHFFFAOYSA-N

INCHI

1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

Isomere SMILES

CC(C)CC(C)(C)C

WGK Deutschland

2

RTECS

SA3320000

UN-Nummer

1262

Verpackungsgruppe

II

Molekulargewicht

114.23

Beilstein

1696876

Reaxy-Rn

1696876

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1696876&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Klasse Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Klasse: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Branched alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched alkane - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
• External Descriptors: alkane

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water; Miscible with Heptane,Acetone; Soluble in Ether,Benzene,Chloroform,Toluene
• Brechungsindex: 1.39157
• Flammpunkt (°C): -12℃
• Siedepunkt (°C): 99.3°C
• Schmelzpunkt (°C): -107.4°C
• Molekulargewicht: 114.230 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 114.141 Da
• Monoisotopic Mass: 114.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 54.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1